PDB-6wt2: Crystal Structure of Putative NAD(P)H-Flavin Oxidoreductase from ...

ID or keywords:

Entry

Database: PDB / ID: 6wt2

Title

Crystal Structure of Putative NAD(P)H-Flavin Oxidoreductase from Neisseria meningitidis

Components

Putative NAD(P)H-flavin oxidoreductase

Keywords

OXIDOREDUCTASE / Nitroreductase / Chloramphenicol / Antibiotic Resistant / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

oxidoreductase activity / nucleotide binding
Similarity search - Function

Biological species

Neisseria meningitidis serogroup A / serotype 4A

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

Kim, Y. / Maltseva, N. / Endres, M. / Crofts, T. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: Microbiol Spectr / Year: 2022
Title: Functional and Structural Characterization of Diverse NfsB Chloramphenicol Reductase Enzymes from Human Pathogens.
Authors: Mullowney, M.W. / Maltseva, N.I. / Endres, M. / Kim, Y. / Joachimiak, A. / Crofts, T.S.

History

Deposition	May 1, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 13, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2
Revision 1.3	Jul 17, 2024	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.4	Oct 30, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6wt2.cif.gz	456.5 KB	Display	PDBx/mmCIF format
PDB format	pdb6wt2.ent.gz	312.1 KB	Display	PDB format
PDBx/mmJSON format	6wt2.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6wt2_validation.pdf.gz	1.8 MB	Display	wwPDB validaton report
Full document	6wt2_full_validation.pdf.gz	1.8 MB	Display
Data in XML	6wt2_validation.xml.gz	37.7 KB	Display
Data in CIF	6wt2_validation.cif.gz	52.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wt/6wt2 ftp://data.pdbj.org/pub/pdb/validation_reports/wt/6wt2	HTTPS FTP

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Related structure data

Related structure data	7rzlC 7rzpC 7s14C 7s1aC 2hayS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7jra-d 1mu9-1 6dhu-2 6x85-1 6xiz-2 6ooz-d 1nop-1 6evg-d 4ohj-1 6xiz-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: IDP97907

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Putative NAD(P)H-flavin oxidoreductase

B: Putative NAD(P)H-flavin oxidoreductase

C: Putative NAD(P)H-flavin oxidoreductase

D: Putative NAD(P)H-flavin oxidoreductase

hetero molecules

105 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putative NAD(P)H-flavin oxidoreductase

B: Putative NAD(P)H-flavin oxidoreductase

hetero molecules

defined by author&software
52.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Putative NAD(P)H-flavin oxidoreductase

D: Putative NAD(P)H-flavin oxidoreductase

hetero molecules

defined by author&software
52.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	81.556, 70.167, 85.624
Angle α, β, γ (deg.)	90.000, 89.961, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Putative NAD(P)H-flavin oxidoreductase Mass: 25470.760 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Neisseria meningitidis serogroup A / serotype 4A (strain Z2491) (bacteria) Strain: Z2491 / Gene: NMA1015 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: A0A0U1RIB4

#1: Protein

Putative NAD(P)H-flavin oxidoreductase

Mass: 25470.760 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Neisseria meningitidis serogroup A / serotype 4A (strain Z2491) (bacteria)
Strain: Z2491 / Gene: NMA1015 / Plasmid: pMCSG53 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: A0A0U1RIB4

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Non-polymers , 6 types, 439 molecules

#2: Chemical	ChemComp-NIO / NICOTINIC ACID Mass: 123.109 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₅NO₂
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-FMN / FLAVIN MONONUCLEOTIDE / RIBOFLAVIN MONOPHOSPHATE Mass: 456.344 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₇H₂₁N₄O₉P / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: CH₂O₂
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 424 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.44 Å³/Da / Density % sol: 49.6 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.2 M calcium chloride, 0.1 M Tris, pH 8.5, 25% w/v PEG4000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97951 Å
Detector	Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Nov 25, 2019
Radiation	Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97951 Å / Relative weight: 1
Reflection	Resolution: 1.75→50 Å / Num. obs: 96271 / % possible obs: 99.3 % / Redundancy: 5 % / B_iso Wilson estimate: 21.98 Å² / CC_1/2: 0.964 / R_merge(I) obs: 0.188 / Net I/σ(I): 11.3
Reflection shell	Resolution: 1.75→1.78 Å / Redundancy: 4 % / Mean I/σ(I) obs: 1.12 / Num. unique obs: 4791 / CC_1/2: 0.616 / % possible all: 98.9

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Processing

Software

Name	Version	Classification
PHENIX	1.13_2998	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
MOLREP		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 2HAY

2hay

Resolution: 1.75→45.17 Å / SU ML: 0.2477 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 28.0201

	R_factor	Num. reflection	% reflection
R_free	0.2183	4821	5.03 %
R_work	0.1925	-	-
obs	0.1939	95837	98.6 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 28.5 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→45.17 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7096	0	51	424	7571

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0065	7477
X-RAY DIFFRACTION	f_angle_d	0.8272	10143
X-RAY DIFFRACTION	f_chiral_restr	0.0476	1066
X-RAY DIFFRACTION	f_plane_restr	0.0084	1321
X-RAY DIFFRACTION	f_dihedral_angle_d	13.369	4462

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.75-1.77	0.3787	130	0.3539	2758	X-RAY DIFFRACTION	89.47
1.77-1.79	0.3591	147	0.3557	2997	X-RAY DIFFRACTION	96.26
1.79-1.81	0.3544	166	0.3359	2940	X-RAY DIFFRACTION	96.7
1.81-1.84	0.3346	154	0.3129	2948	X-RAY DIFFRACTION	97.49
1.84-1.86	0.3077	184	0.2927	3036	X-RAY DIFFRACTION	99.29
1.86-1.89	0.3229	126	0.2751	3073	X-RAY DIFFRACTION	98.95
1.89-1.91	0.3034	159	0.2701	3045	X-RAY DIFFRACTION	99.2
1.91-1.94	0.2844	151	0.2483	3055	X-RAY DIFFRACTION	99.16
1.94-1.97	0.2749	157	0.237	3009	X-RAY DIFFRACTION	99.34
1.97-2.01	0.2749	129	0.2284	3071	X-RAY DIFFRACTION	99.13
2.01-2.04	0.2392	167	0.225	3065	X-RAY DIFFRACTION	99.38
2.04-2.08	0.2831	137	0.2229	3009	X-RAY DIFFRACTION	98.74
2.08-2.12	0.2697	206	0.2202	2993	X-RAY DIFFRACTION	98.8
2.12-2.16	0.2387	153	0.2132	3030	X-RAY DIFFRACTION	98.67
2.16-2.21	0.2396	186	0.2011	2973	X-RAY DIFFRACTION	98.08
2.21-2.26	0.2335	205	0.1884	3047	X-RAY DIFFRACTION	99.54
2.26-2.32	0.2538	174	0.1872	3051	X-RAY DIFFRACTION	99.63
2.32-2.38	0.2539	175	0.1912	3028	X-RAY DIFFRACTION	99.56
2.38-2.45	0.2325	170	0.1912	3038	X-RAY DIFFRACTION	99.6
2.45-2.53	0.2085	162	0.1831	3049	X-RAY DIFFRACTION	99.66
2.53-2.62	0.204	145	0.1778	3100	X-RAY DIFFRACTION	99.69
2.62-2.72	0.2594	132	0.1778	3032	X-RAY DIFFRACTION	98.63
2.72-2.85	0.2197	173	0.1878	3035	X-RAY DIFFRACTION	97.86
2.85-3	0.233	133	0.1883	3092	X-RAY DIFFRACTION	99.69
3-3.18	0.2062	173	0.1855	3088	X-RAY DIFFRACTION	99.76
3.18-3.43	0.1548	120	0.1738	3098	X-RAY DIFFRACTION	99.84
3.43-3.77	0.178	178	0.161	3080	X-RAY DIFFRACTION	99.76
3.77-4.32	0.1538	177	0.1451	3051	X-RAY DIFFRACTION	98.38
4.32-5.44	0.172	176	0.1443	3106	X-RAY DIFFRACTION	99.64
5.44-45.17	0.2014	176	0.1789	3119	X-RAY DIFFRACTION	98.09

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	3.89687207799	2.64006362686	0.882271877168	4.14296100042	1.51931982142	2.4037101013	0.0233047896947	-0.364641451708	-0.26447374105	0.17341910703	-0.0424531357247	-0.143616246764	0.0384977581042	0.111348348423	-0.0052336018312	0.20725069204	0.0817587004915	-0.00240959819026	0.268321415419	0.0624261109578	0.262874879119	47.9522831951	-4.18170993423	34.7530977856
2	0.844408672636	0.678843510252	-0.214839948045	0.673069708721	-0.275429321843	0.483208119447	0.0130362475317	0.0670781647178	-0.0998951610584	-0.0392127927035	0.0426588755453	0.106986948225	0.0517296823342	-0.0481243898778	-0.0600091268127	0.191693032209	0.0899358410004	-0.00790868080174	0.240569476257	-0.0363729753632	0.297755943099	35.9873520925	1.71136592946	18.948966856
3	6.32829861451	-4.80144430939	-2.45441165265	3.78321092764	1.77052516861	5.25223855454	0.347444255217	0.225186089937	0.199873337148	-0.308181132225	-0.0430885780265	-0.573715530005	0.108231524196	-0.164240702733	-0.258260582301	0.217213021726	0.0538814420652	0.0214901337932	0.232705058926	0.0276858236289	0.336048642025	43.7245388586	21.5057381405	7.26352749686
4	1.06308689578	0.0828134613005	0.99080624332	1.88640827041	-3.46163020706	7.40932858789	-0.217790828757	0.0223195065308	-0.0811793794457	-0.0417877845737	-0.15482770185	-0.236147460276	-0.0490022313515	0.109887883326	0.357838907505	0.206322192336	0.0877407461022	-0.0038457029284	0.187524504565	-0.027983586428	0.308482110957	44.9343204769	3.3976390213	17.4518056059
5	1.79885741035	0.361127412776	-0.0255475119519	0.695286578316	-0.130721516008	0.43253288035	-0.0187317514445	-0.0160262150131	-0.121202699548	-0.0309875745991	-0.0194538839447	-0.0205399975337	0.00493074451553	0.00908275741983	0.0272320150617	0.221259070609	0.0893078454248	-0.0122920812603	0.194013704471	-0.0405733341393	0.31358626329	44.8533248196	-5.64269731804	19.0071586783
6	3.27637386585	1.62519286868	-0.250180892916	3.61537087489	-4.56701292988	7.04355404767	0.124257160025	-0.398518266582	0.149585485696	0.602321379667	-0.142891762517	-0.00964862497304	-0.243838736568	-0.388466948786	0.0294080423977	0.341563509012	0.0585047086106	-0.0107113356768	0.353595444136	-0.0559257504513	0.29762643491	43.9861861138	3.47341337356	38.8002707321
7	1.76455368023	0.740497732502	0.554715409649	3.35849229585	1.26862306258	0.731454918152	0.018078003273	-0.0666648376188	0.0315194869349	0.0497943154552	0.0296505442714	-0.228907072239	0.0634931271885	0.0594211028028	-0.0443996237291	0.206942869702	0.0588000250054	0.00486257997853	0.224533410029	0.00168088683678	0.143387352412	58.2507416515	9.54849014412	28.4530203078
8	1.44247462968	1.2138168178	0.523182313832	1.53580719955	-0.186586014923	1.06525302537	-0.00494116197263	0.028060832692	0.0906515019308	0.182777629836	0.0150899332761	-0.0157943929918	-0.0914865832132	0.107952398989	-0.0118813241829	0.195311569477	0.0585983022574	0.0131504857821	0.238685191577	-0.0615425241241	0.169746988299	65.0061865942	18.1327861226	17.7247454137
9	5.52346589567	-0.720391086641	3.97246402847	8.80689309688	-2.00994116333	3.13139084625	-0.26464438131	0.100331830309	0.533409498345	-0.0176657054661	-0.102087530826	0.120297303132	-0.728813498511	-0.385251065621	0.435289801572	0.302383785071	0.0727182599233	0.0216342236508	0.217403402013	-0.044231225295	0.39922019836	57.6313540645	23.8407085044	20.2960867688
10	2.56731107371	1.78458696869	1.41558585998	1.86048625024	0.347921945438	1.40362894377	0.0922122802823	0.332545567327	-0.135877431074	-0.249850236686	0.106263591226	-0.648631913468	-0.114190407374	-0.127438298464	-0.19975005381	0.170515882365	0.0798794811727	0.00570260300399	0.245263646721	-0.0126533941801	0.252311417733	60.6187267692	1.47933816728	11.6893727664
11	1.06857589386	0.574996879695	-0.780547452987	3.57042990389	-2.11282011183	3.72921451725	0.211715599162	0.0966930862991	-0.253835816119	-0.166056884973	-0.0184074696351	-0.19159832754	-0.0317676839622	-0.0178441199175	-0.180453905809	0.187716799646	0.117589400514	-0.0107472518625	0.316498099149	-0.0271050057269	0.474791169068	63.1823887464	-13.210650899	15.7312756839
12	4.43776416671	-4.19805401545	2.68560643542	4.05787190656	-2.3595003429	4.10327214976	0.313490261353	0.183193262552	-0.602125148681	-0.123546311579	-0.124759241975	0.469875982381	0.0747929350316	0.294112027279	-0.176670986706	0.229547348165	0.0604150382991	-0.0477991430166	0.23986448672	-0.0495673566167	0.310700843749	53.8568906848	-13.9317167406	7.17607513476
13	0.973845327313	-0.311360521669	-1.48910618973	1.97366822554	3.80252218522	8.11781186987	-0.056571912356	0.0236528661886	0.0653360182627	-0.0244751646312	-0.0871656333745	0.119866011545	-0.305410838192	-0.17845563096	0.176458529421	0.190813016058	0.0788687604849	-0.00926138622466	0.197581470446	-0.00457555047933	0.314133599944	52.4847923682	4.22047713381	17.8212076793
14	1.66026040638	0.822872242497	0.539251806295	1.64233016671	-0.926938953487	1.61599057445	0.0586727831686	0.271122264474	0.127340324079	-0.226168922819	0.0500648893191	-0.28811074966	-0.0922854983531	0.00187855584901	-0.0875852109092	0.205544038578	0.0699370700967	0.00610154514684	0.17550564498	-0.0526116837529	0.167516667458	60.8403888562	13.3879306485	14.6672929673
15	4.39874622185	2.75834015995	1.34767231685	3.4936668621	1.46708292393	0.682834394588	0.039171505495	-0.539193147474	0.643276377217	0.125914766625	-0.451749739653	0.875727027373	0.0196270047339	-0.31557988157	0.38290631711	0.218828623295	0.0856795543932	0.0447395934691	0.293592197478	-0.0361276335703	0.330117940371	38.0786877997	13.2866215714	27.1144034872
16	3.42144545023	1.00329493403	-0.47102516317	3.69082805243	-5.07939134999	7.28593675405	0.0291417184307	0.557396054782	-0.0740687217809	-0.674128737615	-0.199192657309	0.0187362585932	-0.03542857808	-0.361700816086	0.191095076689	0.341166853028	0.147790035105	-0.033961301699	0.406138417162	-0.0661127789985	0.259288568162	3.1877735502	-30.9072122809	4.02445865159
17	1.12369868518	-0.300816764364	-0.111152694588	1.61661644755	0.434774231733	0.742309737349	-0.0245889222411	-0.0122447192376	0.0420480242488	-0.149342647101	-0.0546056393412	-0.183571775635	0.0270834013543	0.0687073958993	0.0815152438295	0.19643963166	0.0907167843896	0.00709606598218	0.223701374035	-0.00750055245656	0.184353807569	19.8498166076	-40.2788160488	18.4553842537
18	1.66985497124	0.204051585789	0.0359592823395	4.17469905232	0.555780359415	1.24181063674	0.0314031203341	-0.122168365956	-0.0225058895562	0.287901733888	-0.0691972914666	0.0884503013873	0.171812908842	0.00394926007261	0.0353014212781	0.177015051939	0.0974338582928	-0.0215190563195	0.227657053192	-0.0274704048894	0.116955844262	18.5703561521	-38.5798101116	27.1650348606
19	0.419505823527	0.778469448476	0.559719673686	4.82088286	-2.39501386373	4.22658966679	0.218451037594	0.0912342813701	0.432379527643	-0.135352897907	-0.0314448498008	-0.311023218955	0.133973598941	0.0670475393318	-0.209625206519	0.198204831972	0.074338015994	0.0094102703164	0.299697190211	-0.0545764644743	0.349126234013	22.4055084678	-14.2260390161	27.0613919533
20	7.35103266723	7.07104421323	-2.84204538217	9.45331021849	-2.47401443664	3.24272443704	0.20540544227	-0.144441315101	0.31634003885	0.0827197697742	-0.145340968006	-0.160507598945	-0.121116479749	0.105390426008	-0.0910786553426	0.193567694537	0.101327061287	0.0144890269889	0.256179315103	-0.0633588151085	0.222233850117	13.1871052475	-13.4536688822	35.6083990767
21	1.06288532112	-0.188115676474	0.359721787179	2.92109291129	3.3839930278	6.30151734648	-0.0280079743908	-0.096777097127	0.108285073954	-0.126554112999	0.00976240655999	0.00733999034328	0.00609656517339	0.0455360883923	0.0629869062317	0.154558547263	0.0775944860761	-0.00391840636793	0.221074408157	-0.00281303338383	0.226726764417	11.7491494889	-31.6077885045	24.9172310051
22	1.37997777638	-0.277605124735	-0.577709074297	1.74404511846	-0.00983315016976	0.85950724119	0.0312079854383	-0.185583693616	-0.0210120935538	0.179734742661	0.072486622353	-0.252540492071	0.0614704680203	0.0926080150137	-0.111044108326	0.197434650504	0.117057105696	-0.0234810898807	0.243825822559	-0.0510306350977	0.256605916885	20.1293270194	-40.7800372298	28.3669665571
23	5.91220756805	-2.6711026455	-1.65605258296	3.55576067147	1.41532455583	1.20711755554	0.00798580946898	0.435778401681	-0.797764002948	-0.168042503235	-0.393421411347	0.702978842005	-0.109791598266	-0.25851744269	0.352345879163	0.207075300956	0.0884985480132	-0.068811478447	0.268986493417	-0.0295442679467	0.168972418322	-2.70532420882	-40.6862144746	15.7096208959
24	4.2789515166	0.465691811777	0.991825355718	6.58981324253	2.39351695711	4.48575417579	-0.0224535795437	0.256556681639	-0.252797901843	0.0543912899961	0.0747033511681	-0.509526902271	0.268242856392	0.358989605161	-0.0217671835921	0.236332709372	0.138279707368	-0.00799263375429	0.33139287797	-0.0201772655714	0.265831377189	12.747790198	-31.7370863175	4.08141161326
25	1.14171149284	-0.206381450391	0.0795952580815	0.986160983249	-0.0655435231114	0.655581296068	0.0330549661589	0.115538302839	0.100196267172	-0.142518154587	-0.0334344252099	0.158002120721	-0.103710665874	-0.101637685591	-0.0049107906426	0.208451581029	0.0971149142316	-0.0281711283505	0.237543497916	-0.0284026910595	0.316629974459	-3.68680029129	-22.8409785861	18.1715900371
26	0.955082745303	-0.388619470481	-0.0211288363705	3.21445055741	-0.973809634666	1.08322647615	-0.0611257114023	-0.0531707517336	0.148749895687	0.237845109465	-0.0139055919725	-0.361803976975	-0.138007527542	-0.0316642495725	0.0573330576882	0.166514327068	0.0759818829582	-0.00228459111845	0.242698754251	-0.0334771164321	0.212128086995	-2.62467139982	-24.5091812164	27.6638484227
27	0.692703824609	-0.956671701552	-1.70326174923	3.87579824339	3.42188267252	4.83043260472	0.142704749111	0.0969444854078	-0.253436530496	-0.435830759492	-0.322940046866	0.626249727581	-0.491027820006	-0.194971371552	0.167347398009	0.196090007255	0.0653416768089	-0.0573102555051	0.26511976787	0.0195770040257	0.209183356568	-6.43015492442	-48.2832525202	27.1901531921
28	4.55699041288	6.47179994777	2.5236257247	9.93662064014	2.40122024921	3.68978253006	0.0958219133364	-0.519783251434	0.022696880908	0.22919925652	-0.146805859239	0.016034335638	-0.106582871596	-0.330534711084	0.0158855223685	0.213976122292	0.121761819881	-0.00311229290566	0.28411201174	0.0195890087843	0.281994603351	2.95049325363	-48.9119747353	35.5217336797
29	1.2101268804	-0.141818435998	-0.142836983884	1.84649708344	-2.32330841328	4.03684817714	-0.140351571248	-0.124874936178	-0.0943957383766	-0.0567568365329	-0.0295388104659	-0.03645605857	0.371357631272	0.14226514259	0.202577570284	0.204332165284	0.0951373088927	1.74312310323E-5	0.224046584095	-0.0413393810436	0.195451244252	4.10790587577	-30.6883152648	24.9117539515
30	1.01574650238	0.312242469489	-0.190970910124	0.536891359794	-0.123857752003	1.16174634805	0.0711220678471	-0.115173883813	0.123597236696	0.0336497891379	0.00683270723597	0.0657847412179	-0.136731196777	-0.117651699225	-0.0835664832935	0.185124511366	0.102583266825	0.00414997930034	0.241274233558	-0.0192162641089	0.387156453426	-4.10523777151	-21.8328159517	28.8412053089
31	4.65443749258	-1.21407386399	1.04218513784	2.93447384582	-0.738541544794	0.797033040374	0.202090301318	0.554330043528	0.7122824162	-0.25688970173	-0.395558835867	-0.340649050697	0.185510673477	0.241988668853	0.203440842222	0.235804758046	0.0947120037448	0.056787228615	0.250471889608	-0.00571787063457	0.197573709914	18.6005995566	-21.8416827614	15.6189822196

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 29 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 30 through 110 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 111 through 134 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 135 through 159 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 160 through 221 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 1 through 15 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 16 through 51 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 52 through 69 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 70 through 81 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 82 through 96 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 97 through 110 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 111 through 134 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 135 through 159 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 160 through 200 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 201 through 221 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 1 through 15 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 16 through 69 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 70 through 96 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 97 through 110 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 111 through 134 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 135 through 159 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 160 through 200 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 201 through 221 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 1 through 15 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 16 through 69 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 70 through 96 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 97 through 110 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 111 through 134 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 135 through 160 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 161 through 200 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 201 through 221 )

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